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Mauricio Rodriguez-Mayorga 2025-02-03 17:30:13 +01:00
parent 674ceb658c
commit a75d5b27cf
1 changed files with 1 additions and 1 deletions
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src/HF/HFB.f90
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@ -112,7 +112,7 @@ subroutine HFB(dotest,maxSCF,thresh,max_diis,level_shift,nNuc,ZNuc,rNuc,ENuc,
thrs_N = 1d-8
n_diis = 0
H_HFB_diis(:,:) = 0d0
H_HFB_diis(:,:) = 0d0
err_diis(:,:) = 0d0
rcond = 0d0